GENERAL INFO

Title: 000023065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1640.79066723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5330 -1.5329 0.0382 1.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1248 -77.4480 -85.7242 0.8581 -0.2656 -0.1938

JOB |

Energies

Energy Value Units
SCF Done: -1640.79066846 Eh
Zero-point correction 0.080192 Eh
Thermal correction to Energy 0.090435 Eh
Thermal correction to Enthalpy 0.091380 Eh
Thermal correction to Gibbs Free Energy 0.041359 Eh
Sum of electronic and zero-point Energies -1640.710477 Eh
Sum of electronic and thermal Energies -1640.700233 Eh
Sum of electronic and thermal Enthalpies -1640.699289 Eh
Sum of electronic and thermal Free Energies -1640.749309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5412 -1.5305 0.0080 1.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2971 -76.9314 -85.7246 -0.8272 -0.0265 0.0002

Report data Creative Commons License
This HTML file Creative Commons License